Materials Data on CoSi4Ni by Materials Project

Abstract

CoNiSi4 is half-Heusler-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Co4+ is bonded in a body-centered cubic geometry to eight Si2- atoms. There are two shorter (2.30 Å) and six longer (2.32 Å) Co–Si bond lengths. Ni4+ is bonded in a body-centered cubic geometry to eight Si2- atoms. There are six shorter (2.35 Å) and two longer (2.37 Å) Ni–Si bond lengths. There are two inequivalent Si2- sites. In the first Si2- site, Si2- is bonded to three equivalent Co4+, one Ni4+, and six Si2- atoms to form a mixture of distorted edge, face, and corner-sharing SiCo3Si6Ni tetrahedra. There are three shorter (2.66 Å) and three longer (2.70 Å) Si–Si bond lengths. In the second Si2- site, Si2- is bonded to one Co4+, three equivalent Ni4+, and three equivalent Si2- atoms to form a mixture of distorted edge, face, and corner-sharing SiCoSi3Ni3 tetrahedra.